2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

C18H16F3N3O6S — CID 171705762

IUPAC2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16F3N3O6S/c1-10(16(25)23-12-4-6-13(7-5-12)24(27)28)22-17(26)14-8-3-11(18(19,20)21)9-15(14)31(2,29)30/h3-10H,1-2H3,(H,22,26)(H,23,25)/t10-/m0/s1
InChIKeyPRVBDCCNXZPEMY-JTQLQIEISA-N
MW459.40 g/mol
LogP2.77
Rot. Bonds6

About 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 171705762) has the molecular formula C18H16F3N3O6S and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID171705762
Molecular FormulaC18H16F3N3O6S
Molecular Weight459.40 g/mol
Exact Mass459.07
IUPAC Name2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16F3N3O6S/c1-10(16(25)23-12-4-6-13(7-5-12)24(27)28)22-17(26)14-8-3-11(18(19,20)21)9-15(14)31(2,29)30/h3-10H,1-2H3,(H,22,26)(H,23,25)/t10-/m0/s1
InChIKeyPRVBDCCNXZPEMY-JTQLQIEISA-N
XLogP2.77
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 171705762) is 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is PRVBDCCNXZPEMY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F3N3O6S/c1-10(16(25)23-12-4-6-13(7-5-12)24(27)28)22-17(26)14-8-3-11(18(19,20)21)9-15(14)31(2,29)30/h3-10H,1-2H3,(H,22,26)(H,23,25)/t10-/m0/s1.
What are the key properties of 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 459.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 171705762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).